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- ChemComp-820: (2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 820
NameName: (2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

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Chemical information

Composition
Formula: C23H26F3NO4 / Number of atoms: 57 / Formula weight: 437.452 / Formal charge: 0
Others

7vwg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 820 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VWG
History
Create componentNov 15, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)CC(CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C[C@H](CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1

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InChIKey

InChI 1.03PBGXLTDXYAQRQY-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-7vwg:
Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic alpha/delta dual agonist JKPL38

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